N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride

C20H29ClN4 — CID 18315779

IUPACN-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride
SMILESCCCCNc1nc(C)c(C)c(N2CCc3ccccc3C2C)n1.Cl
InChIInChI=1S/C20H28N4.ClH/c1-5-6-12-21-20-22-15(3)14(2)19(23-20)24-13-11-17-9-7-8-10-18(17)16(24)4;/h7-10,16H,5-6,11-13H2,1-4H3,(H,21,22,23);1H
InChIKeyKWBOCIMQNXGNRM-UHFFFAOYSA-N
MW360.93 g/mol
LogP4.85
Rot. Bonds5

About N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride

N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride (PubChem CID 18315779) has the molecular formula C20H29ClN4 and a molecular weight of 360.93 g/mol. Its IUPAC name is N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound NameN-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride
PubChem CID18315779
Molecular FormulaC20H29ClN4
Molecular Weight360.93 g/mol
Exact Mass360.21
IUPAC NameN-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride
SMILESCCCCNc1nc(C)c(C)c(N2CCc3ccccc3C2C)n1.Cl
InChIInChI=1S/C20H28N4.ClH/c1-5-6-12-21-20-22-15(3)14(2)19(23-20)24-13-11-17-9-7-8-10-18(17)16(24)4;/h7-10,16H,5-6,11-13H2,1-4H3,(H,21,22,23);1H
InChIKeyKWBOCIMQNXGNRM-UHFFFAOYSA-N
XLogP4.85
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.93
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride?
The IUPAC name of N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride (CID 18315779) is N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride?
The canonical SMILES for N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride is CCCCNc1nc(C)c(C)c(N2CCc3ccccc3C2C)n1.Cl.
What is the InChIKey of N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride?
The InChIKey is KWBOCIMQNXGNRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4.ClH/c1-5-6-12-21-20-22-15(3)14(2)19(23-20)24-13-11-17-9-7-8-10-18(17)16(24)4;/h7-10,16H,5-6,11-13H2,1-4H3,(H,21,22,23);1H.
What are the key properties of N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride?
N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride has a molecular weight of 360.93 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,5-dimethyl-6-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 18315779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).